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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

	hartrees
Energy at 0K	-277.534351
Energy at 298.15K
HF Energy	-276.940454
Nuclear repulsion energy	126.201721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	2940	0.00
2	A_g	1568	1449	0.00
3	A_g	1527	1411	0.00
4	A_g	1163	1075	0.00
5	A_g	1133	1047	0.00
6	A_g	480	444	0.00
7	A_u	3256	3009	65.00
8	A_u	1283	1186	5.99
9	A_u	842	778	0.21
10	A_u	133	123	14.26
11	B_g	3231	2986	0.00
12	B_g	1344	1242	0.00
13	B_g	1224	1131	0.00
14	B_u	3182	2941	62.00
15	B_u	1576	1456	2.36
16	B_u	1410	1303	22.00
17	B_u	1159	1071	218.49
18	B_u	288	266	20.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.628	0.000
C2	-0.422	-0.628	0.000
F3	-0.422	1.714	0.000
F4	0.422	-1.714	0.000
H5	1.056	0.666	0.893
H6	1.056	0.666	-0.893
H7	-1.056	-0.666	0.893
H8	-1.056	-0.666	-0.893

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5135	1.3756	2.3426	1.0960	1.0960	2.1580	2.1580
C2	1.5135		2.3426	1.3756	2.1580	2.1580	1.0960	1.0960
F3	1.3756	2.3426		3.5311	2.0207	2.0207	2.6199	2.6199
F4	2.3426	1.3756	3.5311		2.6199	2.6199	2.0207	2.0207
H5	1.0960	2.1580	2.0207	2.6199		1.7858	2.4973	3.0701
H6	1.0960	2.1580	2.0207	2.6199	1.7858		3.0701	2.4973
H7	2.1580	1.0960	2.6199	2.0207	2.4973	3.0701		1.7858
H8	2.1580	1.0960	2.6199	2.0207	3.0701	2.4973	1.7858

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: CID/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.258	C1	C2	H7	110.556
C1	C2	H8	110.556	C2	C1	F3	108.258
C2	C1	H5	110.556	C2	C1	H6	110.556
F3	C1	H5	109.164	F3	C1	H6	109.164
F4	C2	H7	109.164	F4	C2	H8	109.164
H5	C1	H6	109.113	H7	C2	H8	109.113

	hartrees
Energy at 0K	-277.534414
Energy at 298.15K
HF Energy	-276.940059
Nuclear repulsion energy	128.325496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	2982	23.03
2	A	3176	2935	34.74
3	A	1544	1427	0.31
4	A	1520	1405	23.20
5	A	1356	1253	2.91
6	A	1202	1110	90.70
7	A	1179	1090	0.08
8	A	921	851	29.66
9	A	333	308	0.24
10	A	152	140	3.99
11	B	3239	2993	48.86
12	B	3162	2922	17.20
13	B	1541	1424	6.38
14	B	1463	1351	16.27
15	B	1314	1214	8.47
16	B	1163	1075	50.75
17	B	950	878	40.53
18	B	513	474	17.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.705	0.509
C2	-0.263	-0.705	0.509
F3	-0.263	1.411	-0.546
F4	0.263	-1.411	-0.546
H5	-0.022	1.205	1.444
H6	1.356	0.700	0.417
H7	0.022	-1.205	1.444
H8	-1.356	-0.700	0.417

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5044	1.3741	2.3641	1.0977	1.0966	2.1395	2.1454
C2	1.5044		2.3641	1.3741	2.1395	2.1454	1.0977	1.0966
F3	1.3741	2.3641		2.8707	2.0148	2.0130	3.2986	2.5647
F4	2.3641	1.3741	2.8707		3.2986	2.5647	2.0148	2.0130
H5	1.0977	2.1395	2.0148	3.2986		1.7908	2.4095	2.5422
H6	1.0966	2.1454	2.0130	2.5647	1.7908		2.5422	3.0518
H7	2.1395	1.0977	3.2986	2.0148	2.4095	2.5422		1.7908
H8	2.1454	1.0966	2.5647	2.0130	2.5422	3.0518	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.345	C1	C2	H7	109.625
C1	C2	H8	110.162	C2	C1	F3	110.345
C2	C1	H5	109.625	C2	C1	H6	110.162
F3	C1	H5	108.678	F3	C1	H6	108.605
F4	C2	H7	108.678	F4	C2	H8	108.605
H5	C1	H6	109.396	H7	C2	H8	109.396

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: CID/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)